Materials Data on Sr2FeO3 by Materials Project

Abstract

Sr2FeO3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form a mixture of distorted edge, face, and corner-sharing SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.52–2.67 Å. Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.07 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe2+ atoms to form OSr4Fe2 octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with four equivalent OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Fe2+ atom to form OSr5Fe octahedra that share corners with eleven OSr4Fe2 octahedra, edges with eight equivalent OSr5Fe octahedra, and faces with two equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.